3-(azepan-1-ylmethyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide

C22H32N2O3 — CID 91764167

About 3-(azepan-1-ylmethyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide

3-(azepan-1-ylmethyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide (PubChem CID 91764167) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide.

Molecular Properties

• Compound Name: 3-(azepan-1-ylmethyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
• PubChem CID: 91764167
• Molecular Formula: C22H32N2O3
• Molecular Weight: 372.51 g/mol
• Exact Mass: 372.24
• IUPAC Name: 3-(azepan-1-ylmethyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
• SMILES: COC[C@H]1[C@@H](NC(=O)c2cccc(CN3CCCCCC3)c2)[C@@H]2CCO[C@@H]21
• InChI: InChI=1S/C22H32N2O3/c1-26-15-19-20(18-9-12-27-21(18)19)23-22(25)17-8-6-7-16(13-17)14-24-10-4-2-3-5-11-24/h6-8,13,18-21H,2-5,9-12,14-15H2,1H3,(H,23,25)/t18-,19-,20-,21-/m0/s1
• InChIKey: YIFAACFKJIABRU-TUFLPTIASA-N
• XLogP: 2.84
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.51
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?

The IUPAC name of 3-(azepan-1-ylmethyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide (CID 91764167) is 3-(azepan-1-ylmethyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide.

What is the SMILES notation for 3-(azepan-1-ylmethyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?

The canonical SMILES for 3-(azepan-1-ylmethyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide is COC[C@H]1[C@@H](NC(=O)c2cccc(CN3CCCCCC3)c2)[C@@H]2CCO[C@@H]21.

What is the InChIKey of 3-(azepan-1-ylmethyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?

The InChIKey is YIFAACFKJIABRU-TUFLPTIASA-N. The full InChI is InChI=1S/C22H32N2O3/c1-26-15-19-20(18-9-12-27-21(18)19)23-22(25)17-8-6-7-16(13-17)14-24-10-4-2-3-5-11-24/h6-8,13,18-21H,2-5,9-12,14-15H2,1H3,(H,23,25)/t18-,19-,20-,21-/m0/s1.

What are the key properties of 3-(azepan-1-ylmethyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?

3-(azepan-1-ylmethyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide has a molecular weight of 372.51 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(azepan-1-ylmethyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide is sourced from PubChem (CID 91764167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).